4-chloro-2-(4-chlorophenyl)-7-fluoroquinazoline

• ChemBase ID: 812101
• Molecular Formular: C14H7Cl2FN2
• Molecular Mass: 293.1231832
• Monoisotopic Mass: 291.99703181
• SMILES: c1c(cc2nc(nc(c2c1)Cl)c1ccc(cc1)Cl)F
• Canonical SMILES: Clc1ccc(cc1)c1nc(Cl)c2c(n1)cc(cc2)F
• InChI: InChI=1S/C14H7Cl2FN2/c15-9-3-1-8(2-4-9)14-18-12-7-10(17)5-6-11(12)13(16)19-14/h1-7H
• InChIKey: OAYVABJBTQJKCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(4-chlorophenyl)-7-fluoroquinazoline
• IUPAC Traditional name: 4-chloro-2-(4-chlorophenyl)-7-fluoroquinazoline
• Synonyms: 4-CHLORO-2-(4-CHLORO-PHENYL)-7-FLUORO-QUINAZOLINE

Database IDs

• CAS Number: 885277-75-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.354786
• LogD (pH = 7.4): 5.354792
• Log P: 5.354792
• Molar Refractivity: 85.0989 cm^3
• Polarizability: 29.781372 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%